References¶

Spectroscopic constants¶

CO2¶

Version 0.9 uses the CO2 spectrosopic coefficients of [Klarenaar2017] , Table 2,3 and the references therein. ⚠️ These constants have been compiled for Treanor distributions and may not be suited for Boltzmann distributions.

{
"CO2": {
    "isotopes":{
        "1": {
            "electronic_level":{
                "001":{
                    "Te_cm-1": 0.0,
                    "dzero_cm^-1": 44600,
                    "g_e": 1.0,
                    "index": 1,
                    "name": "X1SIGu+",
                    "#REF": "Klarenaar 2017 doi/10.1088/1361-6595/aa902e Table 2,3 and the references therein",
                    "#DOI": "10.1088/1361-6595/aa902e",
                    "we1_cm-1":  1333.93,
                    "we2_cm-1":  667.47,
                    "we3_cm-1":  2349.16,
                    "wexe1_cm-1":   2.93,
                    "wexe2_cm-1":  -0.38,
                    "wexe3_cm-1": 12.47,
                    "Be_cm-1":  0.39022,

See the full list of constants of the public version as text or on GitHub

In version 1.0, RADIS will use the spectroscopic constants of [Suzuki1968]

CO¶

CO uses the Dunham coefficients of [Guelachvili1983]

{
"CO": {
    "isotopes":{
        "1": {
            "electronic_level":{
                "001":{
                    "Te_cm-1": 0.0,
                    "dzero_cm^-1": 89490.0,
                    "g_e": 1.0,
                    "index": 1,
                    "name": "X1SIG+",
                    "nvib1": 17,
                    "nvib2": 83,
                    "r_equil_angstrom": 1.128323,
                    "#REF_Yij": "Guelachvili 1983 doi/10.1016/0022-2852(83)90203-5",
                    "#DOI": "10.1016/0022-2852(83)90203-5",
                    "Y10_cm-1":  0.2169813079e+04,
                    "Y20_cm-1": -0.1328790587e+02,
                    "Y30_cm-1":  0.1041444739e-01,
                    "Y40_cm-1":  0.6921598529e-04,

See the full list of constants of the public version as text or on GitHub

You can use your own set of spectroscopic constants, or precompute energy levels and use them directly (see the Energy level database).

References¶

[Klarenaar2017]

B. L. M. Klarenaar, R. Engeln, D. C. M. van den Bekerom, M. C. M. van de Sanden, A. S. MorilloCandas, O. Guaitella, “Time evolution of vibrational temperatures in a CO2 glow discharge measured with infrared absorption spectroscopy”, Plasma Sources Science and Technology 26 (11) (2017) 115008, ISSN 1361-6595, doi:10.1088/1361-6595/aa902e.

[Suzuki1968]

I. Suzuki, “General anharmonic force constants of carbon dioxide” Journal of Molecular Spectroscopy 25 479-500 ISSN 00222852 doi:10.1016/S0022-2852(68)80018-9

[Guelachvili1983]

G.Guelachvili, D.de Villeneuve R.Farrenq, W.Urban, J.Verges, Dunham coefficients for seven isotopic species of CO doi:10.1016/0022-2852(83)90203-5

Bibliography¶

List of bibliographic references used in this project:

[CANTERA]

D. G. Goodwin, H. K. Moffat, R. L. Speth, “Cantera: An Object-oriented Software Toolkit for Chemical Kinetics””, Thermodynamics, and Transport Processes, http://www.cantera.org, doi:10.5281/zenodo.170284, 2017.

[RADIS-2018]

E. Pannier, C. O. Laux, “RADIS: A Nonequilibrium Line-by-Line Radiative Code for CO2 and HITRAN-like database species”, Journal of Quantitative Spectroscopy and Radiative Transfer (2018) doi:10.1016/j.jqsrt.2018.09.027

[Spectral-Synthesis-Algorithm]

D.C.M. van den Bekerom, E. Pannier, “A Discrete Integral Transform for Rapid Spectral Synthesis”, Journal of Quantitative Spectroscopy and Radiative Transfer (2021) doi:10.1016/j.jqsrt.2020.107476

[Rothman-1998]

L.S. Rothman, C.P. Rinsland, A. Goldman, S.T. Massie D.P. Edwards, J-M. Flaud, A. Perrin, C. Camy-Peyret, V. Dana, J.-Y. Mandin, J. Schroeder, A. McCann, R.R. Gamache, R.B. Wattson, K. Yoshino, K.V. Chance, K.W. Jucks, L.R. Brown, V. Nemtchinov, P. Varanasi “The Hitran Molecular Spectroscopic Database and Hawks (Hitran Atmospheric Workstation): 1996 Edition”, Journal of Quantitative Spectroscopy and Radiative Transfer 60 (1998) 665 - 710, doi:10.1016/S0022-4073(98)00078-8

[TIPS-2020]

R.R Gamache, B. Vispoel, M. Rey, A. Nikitin, V. Tyuterev, O. Egorov, I.E Gordon, V. Boudon, “Total internal partition sums for the HITRAN2020 database”, Journal of Quantitative Spectroscopy and Radiative Transfer 271 (2021) doi:10.1016/j.jqsrt.2021.107713

Line Databases¶

Reference of supported line databases:

[HITRAN-2016]

I. Gordon, L. Rothman, C. Hill, R. Kochanov, Y. Tan, P. Bernath, V. Boudon, A. Campargue, B. Drouin, J. M. Flaud, R. Gamache, J. Hodges, V. Perevalov, K. Shine, M.-a. Smith, The HITRAN2016 Molecular Spectroscopic Database, Journal of Quantitative Spectroscopy and Radiative Transfer 6 (38) (2017) 3–69, ISSN 00224073, doi:10.1016/j.jqsrt.2017.06.038.

[HITRAN-2020] (1,2)

I.E. Gordon, L.S. Rothman, R.J. Hargreaves, R. Hashemi, E.V. Karlovets, F.M. Skinner, E.K. Conway, C. Hill, R.V. Kochanov, Y. Tan, P. Wcis{\l}o, A.A. Finenko, K. Nelson, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, A. Coustenis, B.J. Drouin, J.{textendash}M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, E.J. Mlawer, A.V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, E.M. Adkins, A. Baker, A. Barbe, E. Canè, A.G. Cs{‘{a}}sz{‘{a}}r, A. Dudaryonok, O. Egorov, A.J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J.J. Harrison, J.{textendash}M. Hartmann, V.M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. KwabiaTchana, N.N. Lavrentieva, T.J. Lee, D.A. Long, A.A. Lukashevskaya, O.M. Lyulin, V.Yu. Makhnev, W. Matt, S.T. Massie, M. Melosso, S.N. Mikhailenko, D. Mondelain, H.S.P. Müller, O.V. Naumenko, A. Perrin, O.L. Polyansky, E. Raddaoui, P.L. Raston, Z.D. Reed, M. Rey, C. Richard, R. T{‘{o}}bi{‘{a}}s, I. Sadiek, D.W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S.A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S.N. Yurchenko The HITRAN2020 molecular spectroscopic database, Journal of Quantitative Spectroscopy and Radiative Transfer (277) (2022), doi:10.1016/j.jqsrt.2021.107949.

The latest HITRAN database version is automatically downloaded if using databank='hitran'.

[HITEMP-2010]

L. S. Rothman, I. E. Gordon, R. J. Barber, H. Dothe, R. R. Gamache, A. Goldman, V. I. Perevalov, S. A. Tashkun, J. Tennyson, HITEMP, the high-temperature molecular spectroscopic database, Journal of Quantitative Spectroscopy and Radiative Transfer 111 (15) (2010) 2139–2150, ISSN 00224073, doi:10.1016/j.jqsrt.2010.05.001.

The latest HITEMP database version is automatically downloaded if using databank='hitran'.

[CDSD-4000]

S. A. Tashkun, V. I. Perevalov, CDSD-4000: High-resolution, high-temperature carbon dioxide spectroscopic databank, Journal of Quantitative Spectroscopy and Radiative Transfer 112 (9) (2011) 1403–1410, ISSN 00224073, doi:10.1016/j.jqsrt.2011.03.005

The latest ExoMol database is automatically downloaded if using databank='exomol'. ExoMol contains multiple sub-databases per molecule. See fetch_exomol()

[ExoMol-2020]

Tennyson et al., The 2020 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres, Journal of Quantitative Spectroscopy and Radiative Transfer 255, (2020), 107228, doi:10.1016/j.jqsrt.2020.107228

[ExoMol-2016]

Tennyson et al., The ExoMol database: molecular line lists for exoplanet and other hot atmospheres, J. Molec. Spectrosc., 327, 73-94 (2016), doi:10.1016/j.jms.2016.05.002

The GEISA 2020 database is automatically downloaded with databank='geisa'.

[GEISA-2020]

Delahaye et al, The 2020 edition of the GEISA spectroscopic database, J. Molec. Spectrosc., 380, 111510 (2021) doi:10.1016/j.jms.2021.111510

For download and configuration of line databases, see the Line Databases section

Tools Used Within RADIS¶

For data retrieval :

[HAPI]

HAPI: The HITRAN Application Programming Interface R. Kochanov, I. Gordon, L. Rothman, P. Wcisło, C. Hill, J. Wilzewski, “HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data”, Journal of Quantitative Spectroscopy and Radiative Transfer 177 (2016) 15–30, ISSN 00224073, doi:10.1016/j.jqsrt.2016.03.005.

[Astroquery]

astroquery: An Astronomical Web-querying Package in Python 10.3847/1538-3881/aafc33

Licence¶

The code is available for use and modifications on GitHub under a GNU LESSER GENERAL PUBLIC LICENSE (v3), i.e. modifications must remain public and under LGPLv3.

Cite¶

RADIS is built on the shoulders of many state-of-the-art packages and databases. If using RADIS for your work, cite all of them that made it possible.

Starting from 0.9.30, you can retrieve the bibtex entries of all papers and references that contribute to the calculation of a Spectrum, with cite()

s.cite()

See the citation example. The references usually include :

Line-by-line algorithm :

cite the line-by-line code as [RADIS-2018]
if using the default optimization, cite the new spectral synthesis algorithm [Spectral-Synthesis-Algorithm]
for reproducibility, mention the RADIS version number. Get the version with radis.get_version() (latest version available is )
```
import radis
radis.get_version()
```

Database and database retrieval algorithms :

cite the Line Databases used (for instance, [HITRAN-2020], [HITEMP-2010] or [CDSD-4000] ).
if downloading [HITRAN-2020] directly with fetch('hitran'), cite [HAPI] which is the underlying interface that makes it work !
if running nonequilibrium calculations, mention the reference of the spectroscopic constants used to calculate the energies (for instance, the RADIS built-in constants)